Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “ErS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er4FeS7 by Materials Project

Er4FeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.06 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent FeS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Er–S bond distances ranging from 2.69–2.97 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent FeS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent FeS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one FeS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Er–S bond distances ranging from 2.65–2.69 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent FeS6 octahedra, and edges with three equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Fe–S bond distances ranging from 2.48–2.65 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one Fe2+ atom to form distorted SEr3Fe tetrahedra that share corners with three SEr3Fe tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with two SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Fe tetrahedra, corners with five SEr4Fe trigonal bipyramids, and edges with three SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Fe tetrahedra, corners with four SEr4Fe trigonal bipyramids, edges with three SEr3Fe tetrahedra, and edges with three SEr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the fifth S2- site, S2- is bonded to four Er3+ and one Fe2+ atom to form distorted SEr4Fe trigonal bipyramids that share corners with five SEr3Fe tetrahedra, corners with two equivalent SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with four SEr4Fe trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent Fe2+ atoms to form distorted SEr3Fe2 trigonal bipyramids that share corners with five SEr3Fe tetrahedra, corners with two equivalent SEr5 trigonal bipyramids, an edgeedge with one SEr3Fe tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAsPt by Materials Project

ErPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing ErAs6Pt6 cuboctahedra. All Er–Pt bond lengths are 3.23 Å. All Er–As bond lengths are 3.05 Å. In the second Er3+ site, Er3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing ErAs6Pt6 cuboctahedra. All Er–Pt bond lengths are 3.03 Å. All Er–As bond lengths are 3.22 Å. Pt2- is bonded in a 9-coordinate geometry to six Er3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.48 Å. As1- is bonded in a 9-coordinate geometry to six Er3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgSe4 by Materials Project

MgEr2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four ErSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.66–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four ErSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.70–2.87 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent ErSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one ErSe6 octahedra, edges with four MgSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Er–Se bond distances ranging from 2.80–2.87 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent ErSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one ErSe6 octahedra, edges with four MgSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Er–Se bond distances ranging from 2.79–2.90 Å. In the third Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four ErSe6 octahedra, edges with three MgSe6 octahedra, edges with three ErSe6 octahedra, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Er–Se bond distances ranging from 2.84–3.13 Å. In the fourth Er3+ site, Er3+ is bonded to seven Se2- atoms to form distorted ErSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four ErSe6 octahedra, edges with three MgSe6 octahedra, edges with three ErSe6 octahedra, and faces with two equivalent ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Er–Se bond distances ranging from 2.83–3.15 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SeEr3Mg2 trigonal bipyramids that share corners with two equivalent SeEr3Mg2 square pyramids, corners with three equivalent SeEr3Mg tetrahedra, corners with two equivalent SeEr3Mg2 trigonal bipyramids, edges with five SeEr3Mg2 square pyramids, and edges with three SeEr3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SeEr3Mg2 trigonal bipyramids that share corners with six SeEr3Mg2 square pyramids, corners with two equivalent SeEr3Mg tetrahedra, corners with two equivalent SeEr3Mg2 trigonal bipyramids, edges with three SeEr3Mg2 square pyramids, an edgeedge with one SeEr3Mg tetrahedra, and edges with three SeEr3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SeEr3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Er3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SeEr3Mg2 square pyramids that share a cornercorner with one SeEr3Mg tetrahedra, corners with eight SeEr3Mg2 trigonal bipyramids, edges with four SeEr3Mg2 square pyramids, an edgeedge with one SeEr3Mg tetrahedra, and edges with two SeEr3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SeEr3Mg2 square pyramids that share corners with two equivalent SeEr4Mg square pyramids, a cornercorner with one SeEr3Mg tetrahedra, corners with six SeEr3Mg2 trigonal bipyramids, edges with three SeEr3Mg2 square pyramids, an edgeedge with one SeEr3Mg tetrahedra, and edges with three SeEr3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SeEr4Mg square pyramids that share corners with two equivalent SeEr3Mg2 square pyramids, corners with two equivalent SeEr3Mg tetrahedra, corners with two equivalent SeEr4Mg trigonal bipyramids, edges with three SeEr3Mg2 square pyramids, an edgeedge with one SeEr3Mg tetrahedra, and edges with five SeEr3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SeEr4Mg trigonal bipyramids that share corners with eight SeEr3Mg2 square pyramids, corners with three equivalent SeEr3Mg tetrahedra, edges with two SeEr3Mg2 square pyramids, and edges with four SeEr3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMoBrO4 by Materials Project

ErMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.87 Å. There are one shorter (2.88 Å) and two longer (2.90 Å) Er–Br bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Er–O bond distances ranging from 2.27–2.41 Å. The Er–Br bond length is 2.98 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Er3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErO2 by Materials Project

ErO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.42 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Er atoms. In the second O site, O is bonded to four equivalent Er atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga12Pd by Materials Project

Er4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Pd–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.78 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Er, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YErNi2 by Materials Project

ErYNi2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.85–2.96 Å. Y is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.86–2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Er, four equivalent Y, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Er, three equivalent Y, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm3Er by Materials Project

ErPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Pm atoms to form ErPm12 cuboctahedra that share corners with four equivalent ErPm12 cuboctahedra, corners with eight equivalent PmPm8Er4 cuboctahedra, edges with eight equivalent ErPm12 cuboctahedra, edges with sixteen equivalent PmPm8Er4 cuboctahedra, faces with four equivalent ErPm12 cuboctahedra, and faces with fourteen PmPm8Er4 cuboctahedra. There are four shorter (3.61 Å) and eight longer (3.63 Å) Er–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Er and eight Pm atoms to form PmPm8Er4 cuboctahedra that share corners with twelve equivalent PmPm8Er4 cuboctahedra, edges with eight equivalent ErPm12 cuboctahedra, edges with sixteen PmPm8Er4 cuboctahedra, faces with four equivalent ErPm12 cuboctahedra, and faces with fourteen PmPm8Er4 cuboctahedra. There are four shorter (3.61 Å) and four longer (3.63 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Er and eight equivalent Pm atoms to form PmPm8Er4 cuboctahedra that share corners with four equivalent PmPm8Er4 cuboctahedra, corners with eight equivalent ErPm12 cuboctahedra, edges with twenty-four PmPm8Er4 cuboctahedra, faces with six equivalent ErPm12 cuboctahedra, and faces with twelve PmPm8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErS3 by Materials Project

ErPrS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.61–2.78 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.64–2.80 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.98 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–2.95 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.03 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.34 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.14 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Pr3+ atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr2Er2 trigonal pyramids, edges with four SPr4Er square pyramids, edges with four equivalent SPr3Er2 trigonal bipyramids, and an edgeedge with one SPr2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Pr3+ atoms to form distorted SPr2Er2 trigonal pyramids that share corners with two equivalent SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 trigonal bipyramids that share corners with four equivalent SPr4Er square pyramids, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with five SPr2Er3 trigonal bipyramids, and a faceface with one SPr4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er3 square pyramids, a cornercorner with one SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, edges with three SPr4Er square pyramids, edges with five SPr3Er2 trigonal bipyramids, and edges with two equivalent SPr2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er2 tetrahedra that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with four SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, an edgeedge with one SPr4Er square pyramid, and an edgeedge with one SPr4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two equivalent SPr4Er trigonal bipyramids, and a faceface with one SPr4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with four SPr2Er3 trigonal bipyramids, edges with two SPr4Er square pyramids, edges with three SPr2Er3 trigonal bipyramids, edges with two equivalent SPr2Er2 trigonal pyramids, and a faceface with one SPr4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er2 tetrahedra, corners with eight SPr2Er3 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two SPr4Er trigonal bipyramids, and a faceface with one SPr2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 square pyramids that share corners with two equivalent SPr4Er square pyramids, corners with three equivalent SPr2Er2 tetrahedra, corners with four equivalent SPr3Er2 trigonal bipyramids, edges with five SPr4Er square pyramids, and an edgeedge with one SPr3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErWBrO4 by Materials Project

ErWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.44 Å. There are two shorter (2.90 Å) and one longer (2.91 Å) Er–Br bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Er–O bond distances ranging from 2.24–2.41 Å. The Er–Br bond length is 3.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Er3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4MnS7 by Materials Project

Er4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four equivalent MnS6 octahedra, an edgeedge with one MnS6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–73°. There are a spread of Er–S bond distances ranging from 2.70–3.01 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent MnS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Er–S bond distances ranging from 2.68–2.95 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MnS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent MnS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Er–S bond distances ranging from 2.66–2.75 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one MnS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Er–S bond distances ranging from 2.65–2.70 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mn–S bond distances ranging from 2.55–2.72 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one Mn2+ atom to form distorted SEr3Mn tetrahedra that share corners with three SEr3Mn tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Mn tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Mn tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mn tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mn tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to four Er3+ and one Mn2+ atom to form distorted SEr4Mn trigonal bipyramids that share corners with five SEr3Mn tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Er3+ and two equivalent Mn2+ atoms to form distorted SEr3Mn2 trigonal bipyramids that share corners with five SEr3Mn tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Mn tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgIn by Materials Project

MgErIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four In atoms to form a mixture of distorted corner and edge-sharing MgIn4 tetrahedra. There are two shorter (2.90 Å) and two longer (2.96 Å) Mg–In bond lengths. Er is bonded in a 5-coordinate geometry to five In atoms. There are one shorter (3.20 Å) and four longer (3.22 Å) Er–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Er atoms. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeErS3 by Materials Project

ErCeS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Er–S bond distances ranging from 2.62–2.76 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.95 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.31 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.95 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with six SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with two equivalent SCe2Er2 trigonal pyramids, edges with four SCe4Er square pyramids, edges with four equivalent SCe3Er2 trigonal bipyramids, and an edgeedge with one SCe2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Ce3+ atoms to form distorted SCe2Er2 trigonal pyramids that share corners with two equivalent SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ce3+ atoms. In the fourth S2- site, S2- is bonded to four Er3+ and one Ce3+ atom to form distorted SCeEr4 trigonal bipyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe2Er3 trigonal bipyramids, edges with two equivalent SCe4Er square pyramids, and edges with five SCeEr4 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with four equivalent SCe4Er square pyramids, corners with six SCeEr4 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with six SCe2Er3 trigonal bipyramids, and a faceface with one SCe4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with two equivalent SCe2Er3 square pyramids, a cornercorner with one SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, edges with three SCe4Er square pyramids, edges with five SCe3Er2 trigonal bipyramids, and edges with two equivalent SCe2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Ce3+ atoms to form SCe2Er2 tetrahedra that share corners with six SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, and an edgeedge with one SCe4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Ce3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er trigonal bipyramids that share corners with four SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with two equivalent SCe4Er trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCeEr4 trigonal bipyramids, and a faceface with one SCe4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er trigonal bipyramids that share corners with four SCe4Er square pyramids, corners with six SCeEr4 trigonal bipyramids, edges with two SCe4Er square pyramids, edges with three SCe2Er3 trigonal bipyramids, edges with two equivalent SCe2Er2 trigonal pyramids, and a faceface with one SCe4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with eight SCe2Er3 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCeEr4 trigonal bipyramids, and a faceface with one SCe2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with two equivalent SCe4Er square pyramids, corners with three equivalent SCe2Er2 tetrahedra, corners with four equivalent SCe3Er2 trigonal bipyramids, edges with five SCe4Er square pyramids, and an edgeedge with one SCe3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Er by Materials Project

ErCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ce atoms to form ErCe12 cuboctahedra that share corners with four equivalent ErCe12 cuboctahedra, corners with eight equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen equivalent CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen CeCe8Er4 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.45 Å) Er–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Er and eight Ce atoms to form CeCe8Er4 cuboctahedra that share corners with twelve equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen CeCe8Er4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Er and eight equivalent Ce atoms to form CeCe8Er4 cuboctahedra that share corners with four equivalent CeCe8Er4 cuboctahedra, corners with eight equivalent ErCe12 cuboctahedra, edges with twenty-four CeCe8Er4 cuboctahedra, faces with six equivalent ErCe12 cuboctahedra, and faces with twelve CeCe8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErIn5Rh by Materials Project

ErRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve In atoms to form ErIn12 cuboctahedra that share corners with four equivalent ErIn12 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with four equivalent InEr4In8 cuboctahedra. There are eight shorter (3.24 Å) and four longer (3.30 Å) Er–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.24 Å. In the second In site, In is bonded to four equivalent Er and eight equivalent In atoms to form InEr4In8 cuboctahedra that share corners with four equivalent InEr4In8 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with four equivalent InEr4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn2O3 by Materials Project

ErMn2O3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er is bonded to six O atoms to form distorted edge-sharing ErO6 pentagonal pyramids. There are a spread of Er–O bond distances ranging from 2.24–2.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent O atoms. Both Mn–O bond lengths are 1.95 Å. In the second Mn site, Mn is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.13 Å) and two longer (2.18 Å) Mn–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Er and two Mn atoms to form a mixture of distorted edge and corner-sharing OEr2Mn2 tetrahedra. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Er by Materials Project

ErHo3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ho atoms to form ErHo12 cuboctahedra that share corners with four equivalent ErHo12 cuboctahedra, corners with eight equivalent HoHo8Er4 cuboctahedra, edges with eight equivalent ErHo12 cuboctahedra, edges with sixteen equivalent HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with fourteen HoHo8Er4 cuboctahedra. All Er–Ho bond lengths are 3.52 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Er and eight Ho atoms to form HoHo8Er4 cuboctahedra that share corners with twelve equivalent HoHo8Er4 cuboctahedra, edges with eight equivalent ErHo12 cuboctahedra, edges with sixteen HoHo8Er4 cuboctahedra, faces with four equivalent ErHo12 cuboctahedra, and faces with fourteen HoHo8Er4 cuboctahedra. All Ho–Ho bond lengths are 3.52 Å. In the second Ho site, Ho is bonded to four equivalent Er and eight equivalent Ho atoms to form HoHo8Er4 cuboctahedra that share corners with four equivalent HoHo8Er4 cuboctahedra, corners with eight equivalent ErHo12 cuboctahedra, edges with twenty-four HoHo8Er4 cuboctahedra, faces with six equivalent ErHo12 cuboctahedra, and faces with twelve HoHo8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErRe2 by Materials Project

ErRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Er–Re bond distances ranging from 3.14–3.18 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form a mixture of edge, corner, and face-sharing ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Er and six Re atoms to form a mixture of edge, corner, and face-sharing ReEr6Re6 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.80 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗